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 Compiling VASP 4.6 for 64-bit Xeon (x86_64 EM64T) cluster using Intel compiler and MKL

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Thu Nov 24 2005, 09:42AM Quote

Registered Member #252
Joined Wed Jun 15 2005, 11:27AM
Location: Bangalore, INDIA.
posts 8
Dear All,
I am planning to compile VASP 4.6 for a cluster of 64-bit Xeon processors (x86_64 EM64T) using Intel compiler (v.9.0) and Intel MKL (v.8.0). The MPICH has been build using Intel compiler. If anyone has answers to the questions below, that would be of help to us:

(a) What flags and libs need to be used in the makefile? We will appreciate if the makefile can be send/posted.

(b) The MKL (v.8) contains files for EM64T. Which of the files need to be linked and how good is the preformace with these libraries?


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Thu Nov 24 2005, 12:25PM Quote
Registered Member #361
Joined: Wed Aug 10 2005, 01:30PM
Location: Leiden, Netherlands
posts 107
It's pretty painless: just jump in!

Base you build on one of the ifc makefiles. Just change -xW to -xP and put in the correct library paths. I also have the optimisation turned down to -O2 on pseudo.o (though I can't remember quite why I did that).

I've never had much success with MKL (in terms of imcreased performance), so I use ATLAS etc. with no problems.

There is one problem I've had. VASP+ifort+MPICH+PBS don't play well together on our cluster. About 20% of jobs with that combination killed pbs_mom on the compute nodes, which requires sysadmin intervention. Removing stderr/stdout joining reduced that to about 5%, but still a pain. Switching to OpenMPI (www.open-mpi.org) and avoiding PBS's TM mechnism has stopped the problem and runs beautifully. (I highly recommend OpenMPI in general.)
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Thu May 10 2007, 01:47AM Quote
Registered Member #1220
Joined: Mon Apr 02 2007, 11:32PM
posts 11
Hi, tjf. I am also in the process of compiling VASP to work with openMPI but I have had all kinds of problems.

Her e is the link to my problem on openmpi mailing list: http://www.open-mpi.org/community/lists/users/2007/05/3214.php

Could you kindly describe the steps of how you got openmpi configured like configure options? what Fortran and C compilers you used? What you changed in VASP's make files? How you run your jobs in PBS script?

Besides me, there are other people who also have had problem of getting VASP to work with OpenMPI so your instructions would be a great helps to a lot of people.

My environment: Intel Xeon 5130, Torque + Maui, Intel Fortran 9.1.043 and MKL 9.0/8.1, Gnu gcc and g++ 3.4.6, ACML 3.6.0 on CentOS x86_64. I am trying OpenMPI 1.2.1.

Thank you very much.
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